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Br-Coeleneterazine

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Data Packages
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Overview

Structure
DrugBank ID
DB02006
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
Br-Coeleneterazine
DrugBank Accession Number
DB02006
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 520.375
Monoisotopic: 519.079368854
Chemical Formula
C26H22BrN3O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UCEOLAINXJPTDK-NVQXNPDNSA-N
InChI
InChI=1S/C26H22BrN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/t22-,26-/m0/s1
IUPAC Name
(2S,8S)-8-benzyl-2-[(4-bromophenyl)methyl]-2-hydroperoxy-6-(4-hydroxyphenyl)-2H,3H,7H,8H-imidazo[1,2-a]pyrazin-3-one
SMILES
[H][C@@]1(CC2=CC=CC=C2)NC(=CN2C(=O)[C@](CC3=CC=C(Br)C=C3)(OO)N=C12)C1=CC=C(O)C=C1

References

General References
Not Available
PubChem Compound
49866866
PubChem Substance
46508315
ChemSpider
25060487
ZINC
ZINC000103537743
PDBe Ligand
CZB
PDB Entries
1uhj

Clinical Trials

Clinical Trials
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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00962 mg/mLALOGPS
logP4.26ALOGPS
logP5.07Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)9.5Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area94.39 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity131.38 m3·mol-1Chemaxon
Polarizability50.71 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9336
Blood Brain Barrier-0.5181
Caco-2 permeable-0.6349
P-glycoprotein substrateSubstrate0.7155
P-glycoprotein inhibitor INon-inhibitor0.7006
P-glycoprotein inhibitor IINon-inhibitor0.5692
Renal organic cation transporterNon-inhibitor0.8201
CYP450 2C9 substrateNon-substrate0.8397
CYP450 2D6 substrateNon-substrate0.8145
CYP450 3A4 substrateSubstrate0.5801
CYP450 1A2 substrateNon-inhibitor0.5186
CYP450 2C9 inhibitorNon-inhibitor0.6146
CYP450 2D6 inhibitorNon-inhibitor0.8372
CYP450 2C19 inhibitorNon-inhibitor0.5597
CYP450 3A4 inhibitorInhibitor0.5267
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8435
Ames testNon AMES toxic0.6081
CarcinogenicityNon-carcinogens0.782
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6196 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9865
hERG inhibition (predictor II)Non-inhibitor0.8029
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-0000690000-f38623b3ad9de9390874
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0159-0000960000-c2491d68918a9831cbd0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0000910000-8febde214ddf7bb76707
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1079580000-377e2ed9e66b9a4beecf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pki-2569840000-caa91c2db306670d9763
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-5291100000-bd24283b417d0e547950
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-205.37518
predicted
DeepCCS 1.0 (2019)
[M+H]+207.77075
predicted
DeepCCS 1.0 (2019)
[M+Na]+213.68396
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52